4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione

C32H33FN4O3 — CID 42603468

IUPAC4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)CC3)c2c1
InChIInChI=1S/C32H33FN4O3/c1-40-25-11-12-28-26(20-25)27(21-34-28)22-13-18-35(19-14-22)15-4-5-17-37-31(38)30(23-7-9-24(33)10-8-23)29-6-2-3-16-36(29)32(37)39/h2-3,6-12,16,20-22,34H,4-5,13-15,17-19H2,1H3
InChIKeyPLSJRTWHSTXKHL-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.42
Rot. Bonds8

About 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione

4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 42603468) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID42603468
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)CC3)c2c1
InChIInChI=1S/C32H33FN4O3/c1-40-25-11-12-28-26(20-25)27(21-34-28)22-13-18-35(19-14-22)15-4-5-17-37-31(38)30(23-7-9-24(33)10-8-23)29-6-2-3-16-36(29)32(37)39/h2-3,6-12,16,20-22,34H,4-5,13-15,17-19H2,1H3
InChIKeyPLSJRTWHSTXKHL-UHFFFAOYSA-N
XLogP5.42
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione (CID 42603468) is 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)CC3)c2c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is PLSJRTWHSTXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-40-25-11-12-28-26(20-25)27(21-34-28)22-13-18-35(19-14-22)15-4-5-17-37-31(38)30(23-7-9-24(33)10-8-23)29-6-2-3-16-36(29)32(37)39/h2-3,6-12,16,20-22,34H,4-5,13-15,17-19H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 540.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 42603468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).